A systematic study of LaAlO3 with variation of Nd doping, case of band gap tuning: A first principles method

Abstract

In this paper, the structural, electronic and magnetic properties of Nd-doped rare earth aluminate, La[Formula: see text]Nd[Formula: see text]AlO3 ([Formula: see text] = 0%–100%) is studied using the first-principles full potential linearized augmented plane wave (FP-LAPW) method. The effects of partial Nd substitution for La in LaAlO3 are studied using supercell calculations. The electronic structure analysis indicates La[Formula: see text]Nd[Formula: see text]AlO3 to be a probable half metal within the spin polarized generalized gradient approximation (GGA). The direct and indirect band gaps are reported and were analyzed as a function of concentration of Nd doping on LaAlO3. The calculated magnetic moments in La[Formula: see text]Nd[Formula: see text]AlO3 were found to arise mainly from the Nd-[Formula: see text] electrons which manifest the magnetic nature of the system. The significant band gap narrowing with increase in doping concentration may find important applications in optoelectronic devices.